Compound Detail
CHEMBL1916344
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Basic Information
| ChEMBL ID | CHEMBL1916344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSZQSLWNMVTKJT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
4.79
ALogP
2
HBA
0
HBD
39.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 6.73 | 6.73 | 187.0 | 1 |
| Blood CHEMBL613416 | IC50 | 6.3 | 6.3 | 496.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10276.33 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.7 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 5300.0 | nM | Rattus norvegicus |
| F | 38.0 | % | Rattus norvegicus |
| T1/2 | 7.4 | hr | Rattus norvegicus |
| Tmax | 3.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 68.0 | nM | 7.17 | Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis | 21999461 |
| THP-1 | IC50 | = | 187.0 | nM | 6.73 | Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu... | 21999461 |
| Blood | IC50 | = | 496.0 | nM | 6.3 | Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... | 21999461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21999461 | 10.1021/jm200975u | Rattus norvegicus | 11 |
| 21999461 | 10.1021/jm200975u | Liver microsomes | 2 |
| 21999461 | 10.1021/jm200975u | No relevant target | 2 |
| 21999461 | 10.1021/jm200975u | Mitogen-activated protein kinase 14 | 1 |
| 21999461 | 10.1021/jm200975u | THP-1 | 1 |
| 21999461 | 10.1021/jm200975u | Blood | 1 |
| 21999461 | 10.1021/jm200975u | Cytochrome P450 1A2 | 1 |
| 21999461 | 10.1021/jm200975u | Cytochrome P450 2C9 | 1 |
| 21999461 | 10.1021/jm200975u | Cytochrome P450 3A4 | 1 |
| 21999461 | 10.1021/jm200975u | Cytochrome P450 2D6 | 1 |
| 21999461 | 10.1021/jm200975u | Cytochrome P450 2C19 | 1 |
| 21999461 | 10.1021/jm200975u | CHO | 1 |
Data from ChEMBL 36 via Core Engine